9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one

C21H32FNO7 — CID 159712737

IUPAC9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one
SMILESNCCCCCCCC(=O)C(F)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C21H32FNO7/c22-17(15(25)6-4-2-1-3-5-11-23)13-7-9-14(10-8-13)29-21-20(28)19(27)18(26)16(12-24)30-21/h7-10,16-21,24,26-28H,1-6,11-12,23H2
InChIKeyZOIMYEZYGXQBJD-UHFFFAOYSA-N
MW429.49 g/mol
LogP0.74
Rot. Bonds12

About 9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one

9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one (PubChem CID 159712737) has the molecular formula C21H32FNO7 and a molecular weight of 429.49 g/mol. Its IUPAC name is 9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one.

Molecular Properties

Compound Name9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one
PubChem CID159712737
Molecular FormulaC21H32FNO7
Molecular Weight429.49 g/mol
Exact Mass429.22
IUPAC Name9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one
SMILESNCCCCCCCC(=O)C(F)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1
InChIInChI=1S/C21H32FNO7/c22-17(15(25)6-4-2-1-3-5-11-23)13-7-9-14(10-8-13)29-21-20(28)19(27)18(26)16(12-24)30-21/h7-10,16-21,24,26-28H,1-6,11-12,23H2
InChIKeyZOIMYEZYGXQBJD-UHFFFAOYSA-N
XLogP0.74
TPSA142.47 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 50.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2S,4S,5S)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 71182083
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217
N-(6-aminohexyl)-2-fluoro-2-[2-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]acetamide
CID 118325922
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl] acetate
CID 162885041
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
N-[4-[(3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]dodecanamide
CID 21079998
3-[4-[(2S,3S,5R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]propanoic acid
CID 174028306

Frequently Asked Questions

What is the IUPAC name of 9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one?
The IUPAC name of 9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one (CID 159712737) is 9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one.
What is the SMILES notation for 9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one?
The canonical SMILES for 9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one is NCCCCCCCC(=O)C(F)c1ccc(OC2OC(CO)C(O)C(O)C2O)cc1.
What is the InChIKey of 9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one?
The InChIKey is ZOIMYEZYGXQBJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FNO7/c22-17(15(25)6-4-2-1-3-5-11-23)13-7-9-14(10-8-13)29-21-20(28)19(27)18(26)16(12-24)30-21/h7-10,16-21,24,26-28H,1-6,11-12,23H2.
What are the key properties of 9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one?
9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one has a molecular weight of 429.49 g/mol, XLogP of 0.74, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-1-fluoro-1-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]nonan-2-one is sourced from PubChem (CID 159712737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).